Title

Absolute Intensities of Raman Trace Scattering from Bicyclo-[1.1.1]-pentane

Abstract

The application of time-dependent density functional theory to hybrid functionals for the prediction of Raman intensities was investigated. The theoretical methods included self-consistent field, static and time dependent density functional theory, and coupled cluster theory. The theoretical methods predicted a large bridgehead intensity parameter, but differed widely in the actual value. The values predicted at the coupled-cluster level were found to be correct within experimental error.

Department(s)

Chemistry

Keywords and Phrases

Chemical bonds; Conformations; Distillation; Electron transitions; Electronic properties; Hydrocarbons; Hydrolysis; Molecular structure; Probability density function; Raman scattering, Coupled cluster theory; Cryodistillation; Raman intensity; Raman trace scattering, Molecular physics

International Standard Serial Number (ISSN)

0021-9606

Document Type

Article - Journal

Document Version

Citation

File Type

text

Language(s)

English

Rights

© 2004 American Institute of Physics (AIP), All rights reserved.

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